(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C24H27N3O3 — CID 124911662

IUPAC(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1)c1ccccn1
InChIInChI=1S/C24H27N3O3/c1-15(19-8-5-6-12-25-19)26-22(29)18-13-16-10-11-23(18,2)14-24(16)27-21(28)17-7-3-4-9-20(17)30-24/h3-9,12,15-16,18H,10-11,13-14H2,1-2H3,(H,26,29)(H,27,28)/t15-,16+,18+,23-,24+/m0/s1
InChIKeyRQYXUVGVPJZNBG-NTDFADJISA-N
MW405.50 g/mol
LogP3.60
Rot. Bonds3

About (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124911662) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124911662
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1)c1ccccn1
InChIInChI=1S/C24H27N3O3/c1-15(19-8-5-6-12-25-19)26-22(29)18-13-16-10-11-23(18,2)14-24(16)27-21(28)17-7-3-4-9-20(17)30-24/h3-9,12,15-16,18H,10-11,13-14H2,1-2H3,(H,26,29)(H,27,28)/t15-,16+,18+,23-,24+/m0/s1
InChIKeyRQYXUVGVPJZNBG-NTDFADJISA-N
XLogP3.60
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124911662) is (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1)c1ccccn1.
What is the InChIKey of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is RQYXUVGVPJZNBG-NTDFADJISA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15(19-8-5-6-12-25-19)26-22(29)18-13-16-10-11-23(18,2)14-24(16)27-21(28)17-7-3-4-9-20(17)30-24/h3-9,12,15-16,18H,10-11,13-14H2,1-2H3,(H,26,29)(H,27,28)/t15-,16+,18+,23-,24+/m0/s1.
What are the key properties of (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124911662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).